2-[2-[[1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethylsulfanyl]acetic acid

C15H16F2N2O4S — CID 119241557

IUPAC2-[2-[[1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethylsulfanyl]acetic acid
SMILESO=C(O)CSCCNC(=O)C1CC(=O)N(c2ccc(F)cc2F)C1
InChIInChI=1S/C15H16F2N2O4S/c16-10-1-2-12(11(17)6-10)19-7-9(5-13(19)20)15(23)18-3-4-24-8-14(21)22/h1-2,6,9H,3-5,7-8H2,(H,18,23)(H,21,22)
InChIKeyBFOJMXYQDSOUGX-UHFFFAOYSA-N
MW358.37 g/mol
LogP1.25
Rot. Bonds7

About 2-[2-[[1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethylsulfanyl]acetic acid

2-[2-[[1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethylsulfanyl]acetic acid (PubChem CID 119241557) has the molecular formula C15H16F2N2O4S and a molecular weight of 358.37 g/mol. Its IUPAC name is 2-[2-[[1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethylsulfanyl]acetic acid
PubChem CID119241557
Molecular FormulaC15H16F2N2O4S
Molecular Weight358.37 g/mol
Exact Mass358.08
IUPAC Name2-[2-[[1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethylsulfanyl]acetic acid
SMILESO=C(O)CSCCNC(=O)C1CC(=O)N(c2ccc(F)cc2F)C1
InChIInChI=1S/C15H16F2N2O4S/c16-10-1-2-12(11(17)6-10)19-7-9(5-13(19)20)15(23)18-3-4-24-8-14(21)22/h1-2,6,9H,3-5,7-8H2,(H,18,23)(H,21,22)
InChIKeyBFOJMXYQDSOUGX-UHFFFAOYSA-N
XLogP1.25
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.37
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2-aminoethyl)-1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 119383551
1-(2,4-difluorophenyl)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-oxopyrrolidine-3-carboxamide
CID 86930176
(3S)-1-(2,4-difluorophenyl)-N-[3-(N-methylanilino)propyl]-5-oxopyrrolidine-3-carboxamide
CID 51938382
2-[2-[[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethylsulfanyl]acetic acid
CID 119242612
N-(2-amino-2-ethylbutyl)-1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxamide;hydrochloride
CID 119641520
1-(2,4-difluorophenyl)-5-oxo-N-(oxolan-2-ylmethyl)pyrrolidine-3-carboxamide
CID 113190639
(2S)-2-[[(3R)-1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid
CID 124693037
1-(2,4-difluorophenyl)-N-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-5-oxopyrrolidine-3-carboxamide
CID 55617125
N-(3-chlorophenyl)-1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 55616772
1-(2-fluoro-4-methylphenyl)-N-(3-hydroxybutyl)-5-oxopyrrolidine-3-carboxamide
CID 111429196
1-(2,4-difluorophenyl)-5-oxo-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 126767497
tert-butyl N-[2-[[(3S)-1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethyl]carbamate
CID 52536326

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-[[1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethylsulfanyl]acetic acid (CID 119241557) is 2-[2-[[1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-[[1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-[[1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethylsulfanyl]acetic acid is O=C(O)CSCCNC(=O)C1CC(=O)N(c2ccc(F)cc2F)C1.
What is the InChIKey of 2-[2-[[1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethylsulfanyl]acetic acid?
The InChIKey is BFOJMXYQDSOUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2N2O4S/c16-10-1-2-12(11(17)6-10)19-7-9(5-13(19)20)15(23)18-3-4-24-8-14(21)22/h1-2,6,9H,3-5,7-8H2,(H,18,23)(H,21,22).
What are the key properties of 2-[2-[[1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethylsulfanyl]acetic acid?
2-[2-[[1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethylsulfanyl]acetic acid has a molecular weight of 358.37 g/mol, XLogP of 1.25, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethylsulfanyl]acetic acid is sourced from PubChem (CID 119241557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).